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MMsINC code: MMs00364519

Type: Ionized
Formula: C₂₂H₂₉N₂O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C22H28N2O4/c1-16-5-7-17(8-6-16)15-23-9-11-24(12-10-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-8,13-14H,9-12,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.792 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -3.84032	SlogP: 1.82812	Reactive groups: 0

Topological Properties
Globularity: 0.143854	Sterimol/B1: 2.97409	Sterimol/B2: 3.78622	Sterimol/B3: 5.80761
Sterimol/B4: 7.38312	Sterimol/L: 18.2745

Surface and Volume Properties
Accessible surface: 696.311	Positive charged surface: 552.988	Negative charged surface: 143.323	Volume: 391
Hydrophobic surface: 622.78	Hydrophilic surface: 73.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00364518
ASINEX-ZINC04715647